2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine

C24H27NO — CID 90793235

IUPAC2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine
SMILESCC(C)(C)ONc1c(C(C)(C)C)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H27NO/c1-23(2,3)19-14-17-11-10-15-8-7-9-16-12-13-18(21(17)20(15)16)22(19)25-26-24(4,5)6/h7-14,25H,1-6H3
InChIKeyYCURMEQPYGQDTO-UHFFFAOYSA-N
MW345.49 g/mol
LogP7.02
Rot. Bonds2

About 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine

2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine (PubChem CID 90793235) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine
PubChem CID90793235
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine
SMILESCC(C)(C)ONc1c(C(C)(C)C)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H27NO/c1-23(2,3)19-14-17-11-10-15-8-7-9-16-12-13-18(21(17)20(15)16)22(19)25-26-24(4,5)6/h7-14,25H,1-6H3
InChIKeyYCURMEQPYGQDTO-UHFFFAOYSA-N
XLogP7.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
1-tert-butylcoronene
CID 23533016
4,10-ditert-butylpyrene
CID 140674457
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium
CID 59546826
1,6-ditert-butylpyrene
CID 628771
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
1-pyren-4-ylpyrene
CID 71343129
1,8-di(pyren-1-yl)pyrene
CID 58915622
4,9-ditert-butylphenanthrene
CID 140702343

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
The IUPAC name of 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine (CID 90793235) is 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine.
What is the SMILES notation for 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
The canonical SMILES for 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine is CC(C)(C)ONc1c(C(C)(C)C)cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
The InChIKey is YCURMEQPYGQDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-23(2,3)19-14-17-11-10-15-8-7-9-16-12-13-18(21(17)20(15)16)22(19)25-26-24(4,5)6/h7-14,25H,1-6H3.
What are the key properties of 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine has a molecular weight of 345.49 g/mol, XLogP of 7.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine is sourced from PubChem (CID 90793235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).